GENERAL INFO

Title: 000272786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14ClNO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1206.07735767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1156 -1.7499 -0.6083 1.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1819 -108.8496 -107.8068 1.9217 -6.2269 1.0745

JOB |

Energies

Energy Value Units
SCF Done: -1206.07742873 Eh
Zero-point correction 0.248639 Eh
Thermal correction to Energy 0.265229 Eh
Thermal correction to Enthalpy 0.266173 Eh
Thermal correction to Gibbs Free Energy 0.202846 Eh
Sum of electronic and zero-point Energies -1205.828790 Eh
Sum of electronic and thermal Energies -1205.812200 Eh
Sum of electronic and thermal Enthalpies -1205.811255 Eh
Sum of electronic and thermal Free Energies -1205.874583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0068 -1.8380 -0.2581 1.8560

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8691 -107.8981 -107.4666 -1.7742 -5.0117 1.0254

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